Predicting d0 magnetism: Self-interaction correction scheme

Abstract

Predicting magnetism originating from 2p orbitals is a delicate problem, which depends on the subtle interplay between covalency and Hund?s coupling. Calculations based on density-functional theory and the local spin-density approximation fail in two remarkably different ways. On one hand the excessive delocalization of spin-polarized holes leads to half-metallic ground states and the expectation of room-temperature ferromagnetism. On the other hand, in some cases a magnetic ground state may not be predicted at all. We demonstrate that a simple self-interaction correction scheme modifies both these situations via an enhanced localization of the holes responsible for the magnetism and possibly Jahn-Teller distortion. In both cases the ground state becomes insulating and the magnetic coupling between the impurities becomes weak.